2-[1-[[4-(6-tert-butyl-1H-benzimidazol-2-yl)phenyl]methyl]-3,5-diethylpyrazol-4-yl]acetic acid

C27H32N4O2 — CID 66550940

IUPAC2-[1-[[4-(6-tert-butyl-1H-benzimidazol-2-yl)phenyl]methyl]-3,5-diethylpyrazol-4-yl]acetic acid
SMILESCCc1nn(Cc2ccc(-c3nc4ccc(C(C)(C)C)cc4[nH]3)cc2)c(CC)c1CC(=O)O
InChIInChI=1S/C27H32N4O2/c1-6-21-20(15-25(32)33)24(7-2)31(30-21)16-17-8-10-18(11-9-17)26-28-22-13-12-19(27(3,4)5)14-23(22)29-26/h8-14H,6-7,15-16H2,1-5H3,(H,28,29)(H,32,33)
InChIKeyBXGWNPKIBNEYKQ-UHFFFAOYSA-N
MW444.58 g/mol
LogP5.52
Rot. Bonds7

About 2-[1-[[4-(6-tert-butyl-1H-benzimidazol-2-yl)phenyl]methyl]-3,5-diethylpyrazol-4-yl]acetic acid

2-[1-[[4-(6-tert-butyl-1H-benzimidazol-2-yl)phenyl]methyl]-3,5-diethylpyrazol-4-yl]acetic acid (PubChem CID 66550940) has the molecular formula C27H32N4O2 and a molecular weight of 444.58 g/mol. Its IUPAC name is 2-[1-[[4-(6-tert-butyl-1H-benzimidazol-2-yl)phenyl]methyl]-3,5-diethylpyrazol-4-yl]acetic acid.

Molecular Properties

Compound Name2-[1-[[4-(6-tert-butyl-1H-benzimidazol-2-yl)phenyl]methyl]-3,5-diethylpyrazol-4-yl]acetic acid
PubChem CID66550940
Molecular FormulaC27H32N4O2
Molecular Weight444.58 g/mol
Exact Mass444.25
IUPAC Name2-[1-[[4-(6-tert-butyl-1H-benzimidazol-2-yl)phenyl]methyl]-3,5-diethylpyrazol-4-yl]acetic acid
SMILESCCc1nn(Cc2ccc(-c3nc4ccc(C(C)(C)C)cc4[nH]3)cc2)c(CC)c1CC(=O)O
InChIInChI=1S/C27H32N4O2/c1-6-21-20(15-25(32)33)24(7-2)31(30-21)16-17-8-10-18(11-9-17)26-28-22-13-12-19(27(3,4)5)14-23(22)29-26/h8-14H,6-7,15-16H2,1-5H3,(H,28,29)(H,32,33)
InChIKeyBXGWNPKIBNEYKQ-UHFFFAOYSA-N
XLogP5.52
TPSA83.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.58
LogP ≤ 55.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[[4-(6-tert-butyl-1H-benzimidazol-2-yl)phenyl]methyl]-3,5-diethylpyrazol-4-yl]acetic acid?
The IUPAC name of 2-[1-[[4-(6-tert-butyl-1H-benzimidazol-2-yl)phenyl]methyl]-3,5-diethylpyrazol-4-yl]acetic acid (CID 66550940) is 2-[1-[[4-(6-tert-butyl-1H-benzimidazol-2-yl)phenyl]methyl]-3,5-diethylpyrazol-4-yl]acetic acid.
What is the SMILES notation for 2-[1-[[4-(6-tert-butyl-1H-benzimidazol-2-yl)phenyl]methyl]-3,5-diethylpyrazol-4-yl]acetic acid?
The canonical SMILES for 2-[1-[[4-(6-tert-butyl-1H-benzimidazol-2-yl)phenyl]methyl]-3,5-diethylpyrazol-4-yl]acetic acid is CCc1nn(Cc2ccc(-c3nc4ccc(C(C)(C)C)cc4[nH]3)cc2)c(CC)c1CC(=O)O.
What is the InChIKey of 2-[1-[[4-(6-tert-butyl-1H-benzimidazol-2-yl)phenyl]methyl]-3,5-diethylpyrazol-4-yl]acetic acid?
The InChIKey is BXGWNPKIBNEYKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N4O2/c1-6-21-20(15-25(32)33)24(7-2)31(30-21)16-17-8-10-18(11-9-17)26-28-22-13-12-19(27(3,4)5)14-23(22)29-26/h8-14H,6-7,15-16H2,1-5H3,(H,28,29)(H,32,33).
What are the key properties of 2-[1-[[4-(6-tert-butyl-1H-benzimidazol-2-yl)phenyl]methyl]-3,5-diethylpyrazol-4-yl]acetic acid?
2-[1-[[4-(6-tert-butyl-1H-benzimidazol-2-yl)phenyl]methyl]-3,5-diethylpyrazol-4-yl]acetic acid has a molecular weight of 444.58 g/mol, XLogP of 5.52, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[[4-(6-tert-butyl-1H-benzimidazol-2-yl)phenyl]methyl]-3,5-diethylpyrazol-4-yl]acetic acid is sourced from PubChem (CID 66550940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).